data_PRDCC_002133
# 
_chem_comp.id                                    PRD_002133 
_chem_comp.name                                  "(17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name)" 
_chem_comp.formula                               "C42 H50 N8 O8" 
_chem_comp.formula_weight                        794.895 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_002133 N1  N1  N 0 1 N N N 15.438 -1.064 5.461  -1.895 6.199  2.960  MAA 1 N   polymer 1 1 1   ? ? ? 
PRD_002133 C1  C1  C 0 1 N N N 16.765 -0.768 5.993  -1.276 7.112  3.930  MAA 1 CM  polymer 1 1 2   ? ? ? 
PRD_002133 C2  C2  C 0 1 N N S 14.560 0.103  5.296  -0.873 5.498  2.171  MAA 1 CA  polymer 1 1 3   ? ? ? 
PRD_002133 C3  C3  C 0 1 N N N 13.281 -0.273 4.550  -0.399 4.260  2.935  MAA 1 CB  polymer 1 1 4   ? ? ? 
PRD_002133 C4  C4  C 0 1 N N N 14.205 0.732  6.635  -1.461 5.077  0.848  MAA 1 C   polymer 1 1 5   ? ? ? 
PRD_002133 O1  O1  O 0 1 N N N 14.136 0.049  7.650  -2.617 5.336  0.589  MAA 1 O   polymer 1 1 6   ? ? ? 
PRD_002133 N2  N2  N 0 1 N N N 13.920 2.033  6.602  -0.701 4.414  -0.046 PHE 2 N   polymer 1 1 7   ? ? ? 
PRD_002133 C5  C5  C 0 1 N N S 13.637 2.817  7.784  -1.272 4.005  -1.331 PHE 2 CA  polymer 1 1 8   ? ? ? 
PRD_002133 C6  C6  C 0 1 N N N 12.140 3.148  7.819  -1.976 2.686  -1.155 PHE 2 C   polymer 1 1 9   ? ? ? 
PRD_002133 O2  O2  O 0 1 N N N 11.629 3.681  6.841  -1.700 1.985  -0.207 PHE 2 O   polymer 1 1 10  ? ? ? 
PRD_002133 C7  C7  C 0 1 N N N 14.455 4.118  7.720  -0.185 3.920  -2.389 PHE 2 CB  polymer 1 1 11  ? ? ? 
PRD_002133 C8  C8  C 0 1 Y N N 14.165 5.072  8.851  1.179  3.746  -1.777 PHE 2 CG  polymer 1 1 12  ? ? ? 
PRD_002133 C9  C9  C 0 1 Y N N 13.478 6.255  8.621  1.750  2.486  -1.753 PHE 2 CD1 polymer 1 1 13  ? ? ? 
PRD_002133 C10 C10 C 0 1 Y N N 14.573 4.786  10.145 1.873  4.824  -1.261 PHE 2 CD2 polymer 1 1 14  ? ? ? 
PRD_002133 C11 C11 C 0 1 Y N N 13.188 7.127  9.660  2.999  2.296  -1.195 PHE 2 CE1 polymer 1 1 15  ? ? ? 
PRD_002133 C12 C12 C 0 1 Y N N 14.278 5.637  11.195 3.124  4.641  -0.703 PHE 2 CE2 polymer 1 1 16  ? ? ? 
PRD_002133 C13 C13 C 0 1 Y N N 13.557 6.801  10.954 3.691  3.374  -0.661 PHE 2 CZ  polymer 1 1 17  ? ? ? 
PRD_002133 N3  N3  N 0 1 N N N 11.415 2.870  8.923  -2.912 2.303  -2.039 PRO 3 N   polymer 1 1 18  ? ? ? 
PRD_002133 C14 C14 C 0 1 N N S 9.999  3.281  8.946  -3.810 1.154  -1.946 PRO 3 CA  polymer 1 1 19  ? ? ? 
PRD_002133 C15 C15 C 0 1 N N N 9.902  4.757  9.347  -3.168 -0.044 -1.333 PRO 3 C   polymer 1 1 20  ? ? ? 
PRD_002133 O3  O3  O 0 1 N N N 10.752 5.261  10.078 -1.962 -0.117 -1.269 PRO 3 O   polymer 1 1 21  ? ? ? 
PRD_002133 C16 C16 C 0 1 N N N 9.379  2.365  10.007 -4.345 0.859  -3.359 PRO 3 CB  polymer 1 1 22  ? ? ? 
PRD_002133 C17 C17 C 0 1 N N N 10.513 2.144  11.002 -4.289 2.247  -4.031 PRO 3 CG  polymer 1 1 23  ? ? ? 
PRD_002133 C18 C18 C 0 1 N N N 11.810 2.180  10.166 -3.197 3.030  -3.287 PRO 3 CD  polymer 1 1 24  ? ? ? 
PRD_002133 N4  N4  N 0 1 N N N 8.864  5.441  8.858  -3.910 -1.077 -0.865 PHE 4 N   polymer 1 1 25  ? ? ? 
PRD_002133 C19 C19 C 0 1 N N S 8.691  6.859  9.133  -3.283 -2.005 0.084  PHE 4 CA  polymer 1 1 26  ? ? ? 
PRD_002133 C20 C20 C 0 1 N N N 7.223  7.237  8.973  -2.441 -3.041 -0.616 PHE 4 C   polymer 1 1 27  ? ? ? 
PRD_002133 O4  O4  O 0 1 N N N 6.412  6.413  8.573  -2.260 -2.993 -1.815 PHE 4 O   polymer 1 1 28  ? ? ? 
PRD_002133 C21 C21 C 0 1 N N N 9.642  7.718  8.275  -4.391 -2.704 0.884  PHE 4 CB  polymer 1 1 29  ? ? ? 
PRD_002133 C22 C22 C 0 1 Y N N 9.185  7.919  6.848  -5.122 -1.689 1.724  PHE 4 CG  polymer 1 1 30  ? ? ? 
PRD_002133 C23 C23 C 0 1 Y N N 8.583  9.110  6.457  -6.225 -1.032 1.210  PHE 4 CD1 polymer 1 1 31  ? ? ? 
PRD_002133 C24 C24 C 0 1 Y N N 9.372  6.929  5.893  -4.692 -1.417 3.009  PHE 4 CD2 polymer 1 1 32  ? ? ? 
PRD_002133 C25 C25 C 0 1 Y N N 8.191  9.310  5.141  -6.895 -0.101 1.981  PHE 4 CE1 polymer 1 1 33  ? ? ? 
PRD_002133 C26 C26 C 0 1 Y N N 8.993  7.134  4.574  -5.362 -0.485 3.779  PHE 4 CE2 polymer 1 1 34  ? ? ? 
PRD_002133 C27 C27 C 0 1 Y N N 8.399  8.323  4.198  -6.463 0.175  3.264  PHE 4 CZ  polymer 1 1 35  ? ? ? 
PRD_002133 N5  N5  N 0 1 N N N 6.887  8.475  9.324  -1.902 -4.021 0.169  PHE 5 N   polymer 1 1 36  ? ? ? 
PRD_002133 C28 C28 C 0 1 N N S 5.528  8.962  9.203  -1.124 -5.096 -0.482 PHE 5 CA  polymer 1 1 37  ? ? ? 
PRD_002133 C29 C29 C 0 1 N N N 5.530  10.421 8.776  -2.050 -6.006 -1.255 PHE 5 C   polymer 1 1 38  ? ? ? 
PRD_002133 O5  O5  O 0 1 N N N 4.583  10.907 8.198  -3.230 -6.030 -0.995 PHE 5 O   polymer 1 1 39  ? ? ? 
PRD_002133 C30 C30 C 0 1 N N N 4.771  8.786  10.530 -0.433 -5.909 0.620  PHE 5 CB  polymer 1 1 40  ? ? ? 
PRD_002133 C31 C31 C 0 1 Y N N 5.497  9.369  11.713 0.996  -5.463 0.769  PHE 5 CG  polymer 1 1 41  ? ? ? 
PRD_002133 C32 C32 C 0 1 Y N N 5.450  10.729 11.985 1.351  -4.593 1.781  PHE 5 CD1 polymer 1 1 42  ? ? ? 
PRD_002133 C33 C33 C 0 1 Y N N 6.239  8.555  12.555 1.955  -5.926 -0.114 PHE 5 CD2 polymer 1 1 43  ? ? ? 
PRD_002133 C34 C34 C 0 1 Y N N 6.129  11.267 13.066 2.664  -4.192 1.925  PHE 5 CE1 polymer 1 1 44  ? ? ? 
PRD_002133 C35 C35 C 0 1 Y N N 6.884  9.071  13.663 3.271  -5.527 0.022  PHE 5 CE2 polymer 1 1 45  ? ? ? 
PRD_002133 C36 C36 C 0 1 Y N N 6.817  10.430 13.928 3.631  -4.662 1.048  PHE 5 CZ  polymer 1 1 46  ? ? ? 
PRD_002133 O6  O6  O 0 1 N Y N 6.605  11.075 9.115  -1.562 -6.789 -2.230 PHE 5 OXT polymer 1 1 47  ? ? ? 
PRD_002133 C37 C37 C 0 1 Y N N 12.956 8.751  13.914 6.780  1.689  -0.432 3V7 6 C11 polymer 1 1 48  ? ? ? 
PRD_002133 C38 C38 C 0 1 Y N N 11.812 9.023  14.597 6.270  0.593  0.173  3V7 6 C12 polymer 1 1 49  ? ? ? 
PRD_002133 O7  O7  O 0 1 N N N 7.624  10.517 15.028 4.929  -4.285 1.194  3V7 6 O1  polymer 1 1 50  ? ? ? 
PRD_002133 C39 C39 C 0 1 N N N 8.436  11.671 15.249 5.176  -2.894 1.405  3V7 6 C7  polymer 1 1 51  ? ? ? 
PRD_002133 C40 C40 C 0 1 N N N 9.729  11.194 14.671 6.234  -2.398 0.419  3V7 6 C8  polymer 1 1 52  ? ? ? 
PRD_002133 C41 C41 C 0 1 N N N 10.911 11.123 15.614 7.245  -1.507 1.142  3V7 6 C9  polymer 1 1 53  ? ? ? 
PRD_002133 N6  N6  N 0 1 Y N N 11.961 10.272 15.053 7.327  -0.203 0.475  3V7 6 N1  polymer 1 1 54  ? ? ? 
PRD_002133 N7  N7  N 0 1 Y N N 13.158 10.770 14.694 8.402  0.384  0.077  3V7 6 N2  polymer 1 1 55  ? ? ? 
PRD_002133 N8  N8  N 0 1 Y N N 13.753 9.848  13.976 8.106  1.514  -0.470 3V7 6 N3  polymer 1 1 56  ? ? ? 
PRD_002133 O8  O8  O 0 1 N N N 13.123 7.714  11.883 4.910  3.181  -0.092 3V7 6 O8  polymer 1 1 57  ? ? ? 
PRD_002133 C42 C42 C 0 1 N N N 13.397 7.494  13.246 6.003  2.873  -0.956 3V7 6 C36 polymer 1 1 58  ? ? ? 
PRD_002133 H1  H1  H 0 1 N Y N 15.552 -1.495 4.566  -2.509 5.543  3.421  MAA 1 H   polymer 1 1 59  ? ? ? 
PRD_002133 H2  H2  H 0 1 N N N 17.342 -1.700 6.079  -2.055 7.618  4.501  MAA 1 HM1 polymer 1 1 60  ? ? ? 
PRD_002133 H3  H3  H 0 1 N N N 17.286 -0.076 5.315  -0.639 6.544  4.608  MAA 1 HM2 polymer 1 1 61  ? ? ? 
PRD_002133 H4  H4  H 0 1 N N N 16.667 -0.305 6.986  -0.675 7.851  3.401  MAA 1 HM3 polymer 1 1 62  ? ? ? 
PRD_002133 H5  H5  H 0 1 N N N 15.090 0.858  4.697  -0.028 6.163  1.998  MAA 1 HA  polymer 1 1 63  ? ? ? 
PRD_002133 H6  H6  H 0 1 N N N 12.644 0.617  4.441  -1.245 3.594  3.108  MAA 1 HB1 polymer 1 1 64  ? ? ? 
PRD_002133 H7  H7  H 0 1 N N N 13.539 -0.663 3.554  0.359  3.740  2.350  MAA 1 HB2 polymer 1 1 65  ? ? ? 
PRD_002133 H8  H8  H 0 1 N N N 12.739 -1.044 5.117  0.026  4.564  3.892  MAA 1 HB3 polymer 1 1 66  ? ? ? 
PRD_002133 H9  H9  H 0 1 N N N 13.901 2.491  5.713  0.223  4.207  0.162  PHE 2 H   polymer 1 1 67  ? ? ? 
PRD_002133 H10 H10 H 0 1 N N N 13.909 2.260  8.693  -2.012 4.752  -1.642 PHE 2 HA  polymer 1 1 68  ? ? ? 
PRD_002133 H11 H11 H 0 1 N N N 15.523 3.858  7.750  -0.384 3.075  -3.052 PHE 2 HB2 polymer 1 1 69  ? ? ? 
PRD_002133 H12 H12 H 0 1 N N N 14.227 4.625  6.771  -0.191 4.841  -2.982 PHE 2 HB3 polymer 1 1 70  ? ? ? 
PRD_002133 H13 H13 H 0 1 N N N 13.164 6.501  7.617  1.221  1.649  -2.186 PHE 2 HD1 polymer 1 1 71  ? ? ? 
PRD_002133 H14 H14 H 0 1 N N N 15.132 3.882  10.337 1.439  5.814  -1.291 PHE 2 HD2 polymer 1 1 72  ? ? ? 
PRD_002133 H15 H15 H 0 1 N N N 12.676 8.057  9.460  3.440  1.311  -1.172 PHE 2 HE1 polymer 1 1 73  ? ? ? 
PRD_002133 H16 H16 H 0 1 N N N 14.606 5.399  12.196 3.667  5.485  -0.301 PHE 2 HE2 polymer 1 1 74  ? ? ? 
PRD_002133 H17 H17 H 0 1 N N N 9.520  3.116  7.970  -4.675 1.446  -1.324 PRO 3 HA  polymer 1 1 75  ? ? ? 
PRD_002133 H18 H18 H 0 1 N N N 8.521  2.852  10.493 -3.704 0.149  -3.877 PRO 3 HB2 polymer 1 1 76  ? ? ? 
PRD_002133 H19 H19 H 0 1 N N N 9.056  1.412  9.562  -5.372 0.498  -3.311 PRO 3 HB3 polymer 1 1 77  ? ? ? 
PRD_002133 H20 H20 H 0 1 N N N 10.521 2.942  11.759 -4.036 2.153  -5.084 PRO 3 HG2 polymer 1 1 78  ? ? ? 
PRD_002133 H21 H21 H 0 1 N N N 10.403 1.169  11.499 -5.250 2.750  -3.911 PRO 3 HG3 polymer 1 1 79  ? ? ? 
PRD_002133 H22 H22 H 0 1 N N N 12.165 1.161  9.952  -3.556 4.032  -3.048 PRO 3 HD2 polymer 1 1 80  ? ? ? 
PRD_002133 H23 H23 H 0 1 N N N 12.598 2.740  10.691 -2.296 3.088  -3.894 PRO 3 HD3 polymer 1 1 81  ? ? ? 
PRD_002133 H24 H24 H 0 1 N N N 8.191  4.968  8.290  -4.832 -1.194 -1.156 PHE 4 H   polymer 1 1 82  ? ? ? 
PRD_002133 H25 H25 H 0 1 N N N 8.959  7.037  10.185 -2.655 -1.440 0.775  PHE 4 HA  polymer 1 1 83  ? ? ? 
PRD_002133 H26 H26 H 0 1 N N N 9.735  8.706  8.749  -5.091 -3.179 0.196  PHE 4 HB2 polymer 1 1 84  ? ? ? 
PRD_002133 H27 H27 H 0 1 N N N 10.626 7.227  8.255  -3.949 -3.461 1.532  PHE 4 HB3 polymer 1 1 85  ? ? ? 
PRD_002133 H28 H28 H 0 1 N N N 8.419  9.889  7.187  -6.563 -1.248 0.207  PHE 4 HD1 polymer 1 1 86  ? ? ? 
PRD_002133 H29 H29 H 0 1 N N N 9.818  5.988  6.180  -3.833 -1.933 3.412  PHE 4 HD2 polymer 1 1 87  ? ? ? 
PRD_002133 H30 H30 H 0 1 N N N 7.722  10.240 4.854  -7.757 0.412  1.579  PHE 4 HE1 polymer 1 1 88  ? ? ? 
PRD_002133 H31 H31 H 0 1 N N N 9.163  6.361  3.839  -5.027 -0.273 4.784  PHE 4 HE2 polymer 1 1 89  ? ? ? 
PRD_002133 H32 H32 H 0 1 N N N 8.099  8.480  3.172  -6.986 0.903  3.866  PHE 4 HZ  polymer 1 1 90  ? ? ? 
PRD_002133 H33 H33 H 0 1 N N N 7.592  9.087  9.682  -2.006 -4.010 1.140  PHE 5 H   polymer 1 1 91  ? ? ? 
PRD_002133 H34 H34 H 0 1 N N N 5.003  8.379  8.432  -0.376 -4.677 -1.151 PHE 5 HA  polymer 1 1 92  ? ? ? 
PRD_002133 H35 H35 H 0 1 N N N 3.793  9.282  10.442 -0.963 -5.764 1.561  PHE 5 HB2 polymer 1 1 93  ? ? ? 
PRD_002133 H36 H36 H 0 1 N N N 4.623  7.711  10.707 -0.456 -6.967 0.352  PHE 5 HB3 polymer 1 1 94  ? ? ? 
PRD_002133 H37 H37 H 0 1 N N N 4.874  11.379 11.343 0.600  -4.222 2.464  PHE 5 HD1 polymer 1 1 95  ? ? ? 
PRD_002133 H38 H38 H 0 1 N N N 6.314  7.499  12.341 1.677  -6.600 -0.910 PHE 5 HD2 polymer 1 1 96  ? ? ? 
PRD_002133 H39 H39 H 0 1 N N N 6.122  12.334 13.235 2.940  -3.512 2.719  PHE 5 HE1 polymer 1 1 97  ? ? ? 
PRD_002133 H40 H40 H 0 1 N N N 7.438  8.418  14.320 4.020  -5.884 -0.667 PHE 5 HE2 polymer 1 1 98  ? ? ? 
PRD_002133 H41 H41 H 0 1 N Y N 6.526  11.981 8.839  -2.193 -7.354 -2.696 PHE 5 HXT polymer 1 1 99  ? ? ? 
PRD_002133 H42 H42 H 0 1 N N N 10.964 8.370  14.741 5.231  0.385  0.377  3V7 6 H13 polymer 1 1 100 ? ? ? 
PRD_002133 H43 H43 H 0 1 N N N 8.049  12.551 14.713 4.253  -2.333 1.262  3V7 6 H6  polymer 1 1 101 ? ? ? 
PRD_002133 H44 H44 H 0 1 N N N 8.529  11.905 16.320 5.537  -2.745 2.424  3V7 6 H5  polymer 1 1 102 ? ? ? 
PRD_002133 H45 H45 H 0 1 N N N 9.562  10.184 14.270 6.755  -3.253 -0.014 3V7 6 H7  polymer 1 1 103 ? ? ? 
PRD_002133 H46 H46 H 0 1 N N N 9.998  11.875 13.850 5.753  -1.830 -0.378 3V7 6 H8  polymer 1 1 104 ? ? ? 
PRD_002133 H47 H47 H 0 1 N N N 11.311 12.136 15.771 6.936  -1.363 2.177  3V7 6 H10 polymer 1 1 105 ? ? ? 
PRD_002133 H48 H48 H 0 1 N N N 10.582 10.705 16.577 8.225  -1.983 1.117  3V7 6 H9  polymer 1 1 106 ? ? ? 
PRD_002133 H49 H49 H 0 1 N N N 14.472 7.324  13.405 6.665  3.739  -1.015 3V7 6 H44 polymer 1 1 107 ? ? ? 
PRD_002133 H50 H50 H 0 1 N N N 12.829 6.631  13.624 5.624  2.648  -1.953 3V7 6 H45 polymer 1 1 108 ? ? ? 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PRD_002133 N1  C1  SING N N 1   
PRD_002133 N1  C2  SING N N 2   
PRD_002133 N1  H1  SING N N 3   
PRD_002133 C1  H2  SING N N 4   
PRD_002133 C1  H3  SING N N 5   
PRD_002133 C1  H4  SING N N 6   
PRD_002133 C2  C3  SING N N 7   
PRD_002133 C2  C4  SING N N 8   
PRD_002133 C2  H5  SING N N 9   
PRD_002133 C3  H6  SING N N 10  
PRD_002133 C3  H7  SING N N 11  
PRD_002133 C3  H8  SING N N 12  
PRD_002133 C4  O1  DOUB N N 13  
PRD_002133 N2  C5  SING N N 14  
PRD_002133 N2  H9  SING N N 15  
PRD_002133 C5  C6  SING N N 16  
PRD_002133 C5  C7  SING N N 17  
PRD_002133 C5  H10 SING N N 18  
PRD_002133 C6  O2  DOUB N N 19  
PRD_002133 C7  C8  SING N N 20  
PRD_002133 C7  H11 SING N N 21  
PRD_002133 C7  H12 SING N N 22  
PRD_002133 C8  C9  DOUB Y N 23  
PRD_002133 C8  C10 SING Y N 24  
PRD_002133 C9  C11 SING Y N 25  
PRD_002133 C9  H13 SING N N 26  
PRD_002133 C10 C12 DOUB Y N 27  
PRD_002133 C10 H14 SING N N 28  
PRD_002133 C11 C13 DOUB Y N 29  
PRD_002133 C11 H15 SING N N 30  
PRD_002133 C12 C13 SING Y N 31  
PRD_002133 C12 H16 SING N N 32  
PRD_002133 N3  C14 SING N N 33  
PRD_002133 N3  C18 SING N N 34  
PRD_002133 C14 C15 SING N N 35  
PRD_002133 C14 C16 SING N N 36  
PRD_002133 C14 H17 SING N N 37  
PRD_002133 C15 O3  DOUB N N 38  
PRD_002133 C16 C17 SING N N 39  
PRD_002133 C16 H18 SING N N 40  
PRD_002133 C16 H19 SING N N 41  
PRD_002133 C17 C18 SING N N 42  
PRD_002133 C17 H20 SING N N 43  
PRD_002133 C17 H21 SING N N 44  
PRD_002133 C18 H22 SING N N 45  
PRD_002133 C18 H23 SING N N 46  
PRD_002133 N4  C19 SING N N 47  
PRD_002133 N4  H24 SING N N 48  
PRD_002133 C19 C20 SING N N 49  
PRD_002133 C19 C21 SING N N 50  
PRD_002133 C19 H25 SING N N 51  
PRD_002133 C20 O4  DOUB N N 52  
PRD_002133 C21 C22 SING N N 53  
PRD_002133 C21 H26 SING N N 54  
PRD_002133 C21 H27 SING N N 55  
PRD_002133 C22 C23 DOUB Y N 56  
PRD_002133 C22 C24 SING Y N 57  
PRD_002133 C23 C25 SING Y N 58  
PRD_002133 C23 H28 SING N N 59  
PRD_002133 C24 C26 DOUB Y N 60  
PRD_002133 C24 H29 SING N N 61  
PRD_002133 C25 C27 DOUB Y N 62  
PRD_002133 C25 H30 SING N N 63  
PRD_002133 C26 C27 SING Y N 64  
PRD_002133 C26 H31 SING N N 65  
PRD_002133 C27 H32 SING N N 66  
PRD_002133 N5  C28 SING N N 67  
PRD_002133 N5  H33 SING N N 68  
PRD_002133 C28 C29 SING N N 69  
PRD_002133 C28 C30 SING N N 70  
PRD_002133 C28 H34 SING N N 71  
PRD_002133 C29 O5  DOUB N N 72  
PRD_002133 C29 O6  SING N N 73  
PRD_002133 C30 C31 SING N N 74  
PRD_002133 C30 H35 SING N N 75  
PRD_002133 C30 H36 SING N N 76  
PRD_002133 C31 C32 DOUB Y N 77  
PRD_002133 C31 C33 SING Y N 78  
PRD_002133 C32 C34 SING Y N 79  
PRD_002133 C32 H37 SING N N 80  
PRD_002133 C33 C35 DOUB Y N 81  
PRD_002133 C33 H38 SING N N 82  
PRD_002133 C34 C36 DOUB Y N 83  
PRD_002133 C34 H39 SING N N 84  
PRD_002133 C35 C36 SING Y N 85  
PRD_002133 C35 H40 SING N N 86  
PRD_002133 O6  H41 SING N N 87  
PRD_002133 C37 C42 SING N N 88  
PRD_002133 C37 C38 DOUB Y N 89  
PRD_002133 C37 N8  SING Y N 90  
PRD_002133 C38 N6  SING Y N 91  
PRD_002133 O7  C39 SING N N 92  
PRD_002133 C39 C40 SING N N 93  
PRD_002133 C40 C41 SING N N 94  
PRD_002133 C41 N6  SING N N 95  
PRD_002133 N6  N7  SING Y N 96  
PRD_002133 N7  N8  DOUB Y N 97  
PRD_002133 O8  C42 SING N N 98  
PRD_002133 C38 H42 SING N N 99  
PRD_002133 C39 H43 SING N N 100 
PRD_002133 C39 H44 SING N N 101 
PRD_002133 C40 H45 SING N N 102 
PRD_002133 C40 H46 SING N N 103 
PRD_002133 C41 H47 SING N N 104 
PRD_002133 C41 H48 SING N N 105 
PRD_002133 C42 H49 SING N N 106 
PRD_002133 C42 H50 SING N N 107 
PRD_002133 C4  N2  SING N N 108 
PRD_002133 C13 O8  SING N N 109 
PRD_002133 C6  N3  SING N N 110 
PRD_002133 C15 N4  SING N N 111 
PRD_002133 C20 N5  SING N N 112 
PRD_002133 C36 O7  SING N N 113 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PRD_002133 SMILES           ACDLabs              12.01 "O=C(O)C3NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC)C)Cc4ccc(OCc1nnn(c1)CCCOc2ccc(cc2)C3)cc4)CCC5)Cc6ccccc6"                                                                                                                                                                                                                                
PRD_002133 InChI            InChI                1.06  "InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-13-17-33(18-14-29)58-26-31-25-49(48-47-31)19-7-21-57-32-15-11-30(12-16-32)24-36(42(55)56)46-39(52)34(22-28-8-4-3-5-9-28)44-40(53)37-10-6-20-50(37)41(35)54/h3-5,8-9,11-18,25,27,34-37,43H,6-7,10,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)/t27-,34-,35-,36-,37-/m0/s1" 
PRD_002133 InChIKey         InChI                1.06  XITPCGBUBFPITJ-WMENYLNASA-N                                                                                                                                                                                                                                                                                                          
PRD_002133 SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(OCc3cn(CCCOc4ccc(C[C@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2"                                                                                                                                                                                                              
PRD_002133 SMILES           CACTVS               3.385 "CN[CH](C)C(=O)N[CH]1Cc2ccc(OCc3cn(CCCOc4ccc(C[CH](NC(=O)[CH](Cc5ccccc5)NC(=O)[CH]6CCCN6C1=O)C(O)=O)cc4)nn3)cc2"                                                                                                                                                                                                                     
PRD_002133 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@H]1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC"                                                                                                                                                                                                             
PRD_002133 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC1Cc2ccc(cc2)OCc3cn(nn3)CCCOc4ccc(cc4)CC(NC(=O)C(NC(=O)C5CCCN5C1=O)Cc6ccccc6)C(=O)O)NC"                                                                                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           PRD_002133 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(17S,20S,23S,29S)-20-benzyl-29-{[(2S)-2-(methylamino)propanoyl]amino}-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexaazapentacyclo[29.2.2.2~12,15~.1~4,7~.0~23,27~]octatriaconta-1(33),4(38),5,12,14,31,34,36-octaene-17-carboxylic acid (non-preferred name)" 
# 
